Quasiparticle band structure of NiO: The Mott-Hubbard picture regained.
Quasiparticle band structure of NiO: The Mott-Hubbard picture regained.
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NiO 的准粒子能带结构：重新获得 Mott-Hubbard 图片。
DOI：
10.1103/physrevlett.73.3129
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发表时间：
1994
影响因子：
8.6
通讯作者：
Stefano Ossicini
中科院分区：
文献类型：
--
作者：
F. Manghi;C. Calandra;Stefano Ossicini
我们证明了Ni 3d电子之间的Hubbard关联能够再现NiO的绝缘特性、差距的正确值、价带边缘的轨道特性以及卫星结构的存在。我们已经确定了准粒子光谱从复杂的单粒子能带结构的NiO，包括现场哈伯德排斥根据最近开发的三体散射理论，使我们能够处理高度相关和高度杂化系统。计算的准粒子能带结构与光电子能谱数据吻合得很好。
We demonstrate that the Hubbard correlation among Ni 3 d electrons is able to reproduce the insulating character of NiO, the correct value of the gap, the orbital character of the valence band edge, and the presence of satellite structures. We have determined the quasiparticle spectra starting from the complex single particle band structure of NiO and including the on-site Hubbard repulsion according to a recently developed three-body scattering theory which allows us to treat highly correlated and highly hybridized systems. The calculated quasiparticle band structure is in excellent agreement with photoemission data.